Structure info | |
---|---|
Layer group | p42_12 |
Layer group number | 54 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.014 |
Heat of formation [eV/atom] | -0.111 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.146 |
Symmetries | |
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2D Bravais type | Square (tp) |
Layer group number | 54 |
Layer group | p42_12 |
Space group number (bulk in AA-stacking) | 90 |
Space group (bulk in AA-stacking) | P42_12 |
Point group | 422 |
Inversion symmetry | No |
Structure data | |
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Formula | Se2Cu4 |
Stoichiometry | AB2 |
Number of atoms | 6 |
Unit cell area [Å2] | 24.853 |
Thickness [Å] | 3.017 |
Se2Cu4 (2SeCu2-1) | |
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Heat of formation [eV/atom] | -0.11 |
Energy above convex hull [eV/atom] | 0.01 |
Monolayers from C2DB | |
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Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
Se2Cu4, (2SeCu2-1) | -0.11 eV/atom |
Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
Se5Cu6 (1Se5Cu6-1) | -0.07 eV/atom |
Se2Cu4 (2SeCu2-2) | -0.04 eV/atom |
Cu2Se2 (2CuSe-4) | -0.04 eV/atom |
Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
CuSe2 (1CuSe2-1) | 0.03 eV/atom |
Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
CuSe2 (1CuSe2-2) | 0.12 eV/atom |
Cu2Se2 (2CuSe-6) | 0.12 eV/atom |
SeCu2 (1SeCu2-1) | 0.14 eV/atom |
CuSe2 (1CuSe2-3) | 0.17 eV/atom |
Se2 (2Se-1) | 0.21 eV/atom |
Se2 (2Se-2) | 0.29 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 37.68 | 8.27 | -0.30 |
yy | 8.27 | 37.68 | -0.30 |
xy | 0.00 | 0.00 | 34.78 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 29.40 N/m |
Eigenvalue 1 | 34.78 N/m |
Eigenvalue 2 | 45.95 N/m |
Key values [eV] | |
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Band gap (PBE) | 0.146 |
Direct band gap (PBE) | 0.146 |
Valence band maximum wrt. vacuum (PBE) | -5.134 |
Conduction band minimum wrt. vacuum (PBE) | -4.987 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Cu | 0.22 |
1 | Cu | 0.22 |
2 | Cu | 0.22 |
3 | Cu | 0.22 |
4 | Se | -0.44 |
5 | Se | -0.44 |
Properties | |
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Interband polarizability (x) [Å] | 20.829 |
Interband polarizability (y) [Å] | 20.829 |
Interband polarizability (z) [Å] | 0.328 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Miscellaneous details | |
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Unique ID | 2SeCu2-1 |
Number of atoms | 6 |
Number of species | 2 |
Formula | Se2Cu4 |
Reduced formula | SeCu2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 24.853 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SeCu2/Se2Cu4-681ec0040039 |
Old uid | Se2Cu4-9dc9babd08a9 |
Space group (bulk in AA-stacking) | P42_12 |
Space group number (bulk in AA-stacking) | 90 |
Point group | 422 |
Inversion symmetry | No |
Layer group number | 54 |
Layer group | p42_12 |
2D Bravais type | Square (tp) |
Thickness [Å] | 3.017 |
Structure origin | Wang23 |
Band gap (PBE) [eV] | 0.146 |
Direct band gap (PBE) [eV] | 0.146 |
gap_dir_nosoc | 0.000 |
Miscellaneous details | |
---|---|
Vacuum level [eV] | 2.522 |
Fermi level wrt. vacuum (PBE) [eV] | -5.061 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.134 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.987 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Interband polarizability (x) [Å] | 20.829 |
Interband polarizability (y) [Å] | 20.829 |
Interband polarizability (z) [Å] | 0.328 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Energy [eV] | -22.337 |
Magnetic | No |
Total magnetic moment [μB] | 0.000 |
Spin axis | z |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
topology | Not checked |
Energy above convex hull [eV/atom] | 0.014 |
Heat of formation [eV/atom] | -0.111 |